1-[2-(12-cyclohexyl-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl)ethyl]cyclohexane-1,3-diol

C32H52O3 — CID 162885214

About 1-[2-(12-cyclohexyl-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl)ethyl]cyclohexane-1,3-diol

1-[2-(12-cyclohexyl-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl)ethyl]cyclohexane-1,3-diol (PubChem CID 162885214) has the molecular formula C32H52O3 and a molecular weight of 484.77 g/mol. Its IUPAC name is 1-[2-(12-cyclohexyl-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl)ethyl]cyclohexane-1,3-diol.

Molecular Properties

• Compound Name: 1-[2-(12-cyclohexyl-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl)ethyl]cyclohexane-1,3-diol
• PubChem CID: 162885214
• Molecular Formula: C32H52O3
• Molecular Weight: 484.77 g/mol
• Exact Mass: 484.39
• IUPAC Name: 1-[2-(12-cyclohexyl-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl)ethyl]cyclohexane-1,3-diol
• SMILES: C=C1CC2(CCC(CCC3(O)CCCC(O)C3)C2)C2OC2(C)CCC2C1CC2(C)C1CCCCC1
• InChI: InChI=1S/C32H52O3/c1-22-18-31(16-11-23(19-31)12-17-32(34)14-7-10-25(33)20-32)28-30(3,35-28)15-13-27-26(22)21-29(27,2)24-8-5-4-6-9-24/h23-28,33-34H,1,4-21H2,2-3H3
• InChIKey: JZKRPACYOWFRCU-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 52.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.77
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(12-cyclohexyl-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl)ethyl]cyclohexane-1,3-diol?

The IUPAC name of 1-[2-(12-cyclohexyl-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl)ethyl]cyclohexane-1,3-diol (CID 162885214) is 1-[2-(12-cyclohexyl-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl)ethyl]cyclohexane-1,3-diol.

What is the SMILES notation for 1-[2-(12-cyclohexyl-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl)ethyl]cyclohexane-1,3-diol?

The canonical SMILES for 1-[2-(12-cyclohexyl-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl)ethyl]cyclohexane-1,3-diol is C=C1CC2(CCC(CCC3(O)CCCC(O)C3)C2)C2OC2(C)CCC2C1CC2(C)C1CCCCC1.

What is the InChIKey of 1-[2-(12-cyclohexyl-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl)ethyl]cyclohexane-1,3-diol?

The InChIKey is JZKRPACYOWFRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O3/c1-22-18-31(16-11-23(19-31)12-17-32(34)14-7-10-25(33)20-32)28-30(3,35-28)15-13-27-26(22)21-29(27,2)24-8-5-4-6-9-24/h23-28,33-34H,1,4-21H2,2-3H3.

What are the key properties of 1-[2-(12-cyclohexyl-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl)ethyl]cyclohexane-1,3-diol?

1-[2-(12-cyclohexyl-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl)ethyl]cyclohexane-1,3-diol has a molecular weight of 484.77 g/mol, XLogP of 7.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(12-cyclohexyl-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl)ethyl]cyclohexane-1,3-diol is sourced from PubChem (CID 162885214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).